Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 00:31:02 UTC |
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Update Date | 2023-02-21 17:26:52 UTC |
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HMDB ID | HMDB0039149 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one |
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Description | (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one belongs to the class of organic compounds known as beta-hydroxy ketones. These are ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one has been detected, but not quantified in, citrus. This could make (+)-6-hydroxy-2,6-dimethyl-7-octen-4-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one. |
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Structure | InChI=1S/C10H18O2/c1-5-10(4,12)7-9(11)6-8(2)3/h5,8,12H,1,6-7H2,2-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C10H18O2 |
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Average Molecular Weight | 170.2487 |
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Monoisotopic Molecular Weight | 170.13067982 |
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IUPAC Name | 6-hydroxy-2,6-dimethyloct-7-en-4-one |
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Traditional Name | 6-hydroxy-2,6-dimethyloct-7-en-4-one |
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CAS Registry Number | 23007-34-3 |
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SMILES | CC(C)CC(=O)CC(C)(O)C=C |
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InChI Identifier | InChI=1S/C10H18O2/c1-5-10(4,12)7-9(11)6-8(2)3/h5,8,12H,1,6-7H2,2-4H3 |
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InChI Key | HPKAJXIDKBSLHJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as beta-hydroxy ketones. These are ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Beta-hydroxy ketones |
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Alternative Parents | |
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Substituents | - Beta-hydroxy ketone
- Tertiary alcohol
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one,1TMS,isomer #1 | C=CC(C)(CC(=O)CC(C)C)O[Si](C)(C)C | 1280.1 | Semi standard non polar | 33892256 | (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one,1TMS,isomer #2 | C=CC(C)(O)C=C(CC(C)C)O[Si](C)(C)C | 1292.4 | Semi standard non polar | 33892256 | (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one,1TMS,isomer #3 | C=CC(C)(O)CC(=CC(C)C)O[Si](C)(C)C | 1289.3 | Semi standard non polar | 33892256 | (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one,2TMS,isomer #1 | C=CC(C)(CC(=CC(C)C)O[Si](C)(C)C)O[Si](C)(C)C | 1393.4 | Semi standard non polar | 33892256 | (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one,2TMS,isomer #1 | C=CC(C)(CC(=CC(C)C)O[Si](C)(C)C)O[Si](C)(C)C | 1425.8 | Standard non polar | 33892256 | (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one,2TMS,isomer #2 | C=CC(C)(C=C(CC(C)C)O[Si](C)(C)C)O[Si](C)(C)C | 1388.4 | Semi standard non polar | 33892256 | (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one,2TMS,isomer #2 | C=CC(C)(C=C(CC(C)C)O[Si](C)(C)C)O[Si](C)(C)C | 1425.1 | Standard non polar | 33892256 | (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one,1TBDMS,isomer #1 | C=CC(C)(CC(=O)CC(C)C)O[Si](C)(C)C(C)(C)C | 1515.1 | Semi standard non polar | 33892256 | (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one,1TBDMS,isomer #2 | C=CC(C)(O)C=C(CC(C)C)O[Si](C)(C)C(C)(C)C | 1526.0 | Semi standard non polar | 33892256 | (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one,1TBDMS,isomer #3 | C=CC(C)(O)CC(=CC(C)C)O[Si](C)(C)C(C)(C)C | 1516.7 | Semi standard non polar | 33892256 | (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one,2TBDMS,isomer #1 | C=CC(C)(CC(=CC(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 1860.3 | Semi standard non polar | 33892256 | (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one,2TBDMS,isomer #1 | C=CC(C)(CC(=CC(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 1857.1 | Standard non polar | 33892256 | (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one,2TBDMS,isomer #2 | C=CC(C)(C=C(CC(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 1860.7 | Semi standard non polar | 33892256 | (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one,2TBDMS,isomer #2 | C=CC(C)(C=C(CC(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 1838.6 | Standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-00dl-9000000000-2fcbd0ee75a510fbccff | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one GC-MS (1 TMS) - 70eV, Positive | splash10-0596-9410000000-c3f9bc9ec42df8d75d7f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one 10V, Positive-QTOF | splash10-0uk9-4900000000-6a899f6df60df2ae3913 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one 20V, Positive-QTOF | splash10-0zg3-9300000000-159b607059fa952697c4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one 40V, Positive-QTOF | splash10-0ldl-9000000000-057d97c2f93c26b4769c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one 10V, Negative-QTOF | splash10-014i-3900000000-2494469e8c68ad827b49 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one 20V, Negative-QTOF | splash10-014j-9400000000-059cb6e284e4b9e8aad3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one 40V, Negative-QTOF | splash10-067j-9000000000-876a35e658d3b25a82ff | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one 10V, Positive-QTOF | splash10-0fy9-9200000000-f928b4e45dadfea0bc73 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one 20V, Positive-QTOF | splash10-053r-9100000000-7b4b50a24e2f04bdfd61 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one 40V, Positive-QTOF | splash10-0ar0-9100000000-e72d946566e95d82f756 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one 10V, Negative-QTOF | splash10-014i-3900000000-dda68988a0bd248ee4ae | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one 20V, Negative-QTOF | splash10-0ab9-9000000000-95b91e5b9ca992489aed | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one 40V, Negative-QTOF | splash10-0gb9-9000000000-ab74c78b085186a649d2 | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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